2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole

C18H18N6O2 — CID 14650363

IUPAC2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1
InChIInChI=1S/C18H18N6O2/c1-2-5-16-15(4-1)19-18(20-16)12-26-14-9-7-13(8-10-14)25-11-3-6-17-21-23-24-22-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,20)(H,21,22,23,24)
InChIKeyIRVXXLGWDHYMLN-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.67
Rot. Bonds8

About 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole

2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole (PubChem CID 14650363) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole
PubChem CID14650363
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1
InChIInChI=1S/C18H18N6O2/c1-2-5-16-15(4-1)19-18(20-16)12-26-14-9-7-13(8-10-14)25-11-3-6-17-21-23-24-22-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,20)(H,21,22,23,24)
InChIKeyIRVXXLGWDHYMLN-UHFFFAOYSA-N
XLogP2.67
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole (CID 14650363) is 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole is c1ccc2[nH]c(COc3ccc(OCCCc4nn[nH]n4)cc3)nc2c1.
What is the InChIKey of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole?
The InChIKey is IRVXXLGWDHYMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-5-16-15(4-1)19-18(20-16)12-26-14-9-7-13(8-10-14)25-11-3-6-17-21-23-24-22-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,20)(H,21,22,23,24).
What are the key properties of 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole?
2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole has a molecular weight of 350.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 14650363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).